(2-ethyl-7-methoxy-4-oxochromen-8-yl)methyl 4-fluorobenzoate

C20H17FO5 — CID 162645655

IUPAC(2-ethyl-7-methoxy-4-oxochromen-8-yl)methyl 4-fluorobenzoate
SMILESCCc1cc(=O)c2ccc(OC)c(COC(=O)c3ccc(F)cc3)c2o1
InChIInChI=1S/C20H17FO5/c1-3-14-10-17(22)15-8-9-18(24-2)16(19(15)26-14)11-25-20(23)12-4-6-13(21)7-5-12/h4-10H,3,11H2,1-2H3
InChIKeyVUJYIOBQQGZOJM-UHFFFAOYSA-N
MW356.35 g/mol
LogP3.86
Rot. Bonds5

About (2-ethyl-7-methoxy-4-oxochromen-8-yl)methyl 4-fluorobenzoate

(2-ethyl-7-methoxy-4-oxochromen-8-yl)methyl 4-fluorobenzoate (PubChem CID 162645655) has the molecular formula C20H17FO5 and a molecular weight of 356.35 g/mol. Its IUPAC name is (2-ethyl-7-methoxy-4-oxochromen-8-yl)methyl 4-fluorobenzoate.

Molecular Properties

Compound Name(2-ethyl-7-methoxy-4-oxochromen-8-yl)methyl 4-fluorobenzoate
PubChem CID162645655
Molecular FormulaC20H17FO5
Molecular Weight356.35 g/mol
Exact Mass356.11
IUPAC Name(2-ethyl-7-methoxy-4-oxochromen-8-yl)methyl 4-fluorobenzoate
SMILESCCc1cc(=O)c2ccc(OC)c(COC(=O)c3ccc(F)cc3)c2o1
InChIInChI=1S/C20H17FO5/c1-3-14-10-17(22)15-8-9-18(24-2)16(19(15)26-14)11-25-20(23)12-4-6-13(21)7-5-12/h4-10H,3,11H2,1-2H3
InChIKeyVUJYIOBQQGZOJM-UHFFFAOYSA-N
XLogP3.86
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.35
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-ethyl-7-methoxy-4-oxochromen-8-yl)methyl 4-fluorobenzoate?
The IUPAC name of (2-ethyl-7-methoxy-4-oxochromen-8-yl)methyl 4-fluorobenzoate (CID 162645655) is (2-ethyl-7-methoxy-4-oxochromen-8-yl)methyl 4-fluorobenzoate.
What is the SMILES notation for (2-ethyl-7-methoxy-4-oxochromen-8-yl)methyl 4-fluorobenzoate?
The canonical SMILES for (2-ethyl-7-methoxy-4-oxochromen-8-yl)methyl 4-fluorobenzoate is CCc1cc(=O)c2ccc(OC)c(COC(=O)c3ccc(F)cc3)c2o1.
What is the InChIKey of (2-ethyl-7-methoxy-4-oxochromen-8-yl)methyl 4-fluorobenzoate?
The InChIKey is VUJYIOBQQGZOJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FO5/c1-3-14-10-17(22)15-8-9-18(24-2)16(19(15)26-14)11-25-20(23)12-4-6-13(21)7-5-12/h4-10H,3,11H2,1-2H3.
What are the key properties of (2-ethyl-7-methoxy-4-oxochromen-8-yl)methyl 4-fluorobenzoate?
(2-ethyl-7-methoxy-4-oxochromen-8-yl)methyl 4-fluorobenzoate has a molecular weight of 356.35 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-7-methoxy-4-oxochromen-8-yl)methyl 4-fluorobenzoate is sourced from PubChem (CID 162645655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).